4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid

C16H17N5O3 — CID 19419665

IUPAC4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cnc(C(=O)NCCCC(=O)O)nc2)cc1
InChIInChI=1S/C16H17N5O3/c17-14(18)11-5-3-10(4-6-11)12-8-20-15(21-9-12)16(24)19-7-1-2-13(22)23/h3-6,8-9H,1-2,7H2,(H3,17,18)(H,19,24)(H,22,23)
InChIKeyNOYBXCHHKBQZOC-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.02
Rot. Bonds7

About 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid

4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid (PubChem CID 19419665) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
PubChem CID19419665
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cnc(C(=O)NCCCC(=O)O)nc2)cc1
InChIInChI=1S/C16H17N5O3/c17-14(18)11-5-3-10(4-6-11)12-8-20-15(21-9-12)16(24)19-7-1-2-13(22)23/h3-6,8-9H,1-2,7H2,(H3,17,18)(H,19,24)(H,22,23)
InChIKeyNOYBXCHHKBQZOC-UHFFFAOYSA-N
XLogP1.02
TPSA142.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 11754137
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid
CID 19921435
N-[6-[(4-carbamimidoylbenzoyl)amino]hexyl]-4-ethanimidoylbenzamide
CID 142215652
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921112
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
5-[(6-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 66463056
3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921192

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid (CID 19419665) is 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid is [H]/N=C(\N)c1ccc(-c2cnc(C(=O)NCCCC(=O)O)nc2)cc1.
What is the InChIKey of 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid?
The InChIKey is NOYBXCHHKBQZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c17-14(18)11-5-3-10(4-6-11)12-8-20-15(21-9-12)16(24)19-7-1-2-13(22)23/h3-6,8-9H,1-2,7H2,(H3,17,18)(H,19,24)(H,22,23).
What are the key properties of 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid?
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid has a molecular weight of 327.34 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 19419665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).